[QE-users] Calculating the Effective Mass of Silicon
Sai Pavan Chitta
chitta.sai at iitgn.ac.in
Sun Dec 16 11:34:18 CET 2018
I have been trying to calculate the effective mass of silicon from the
curvature of LUMO of the silicon band structure along the Gamma - X
direction. From the curvature, the effective mass is calculated by taking
its inverse and multiplying it with the square of hbar.
I have tried to include the data from the bandx.out.gnu file and converting
the appropriate units to SI by using the conversion factors as given in the
bandx.out file. I have not been able to calculate the effective mass
correctly. Kindly help me with this calculation.
Thanks and Regards
Chitta Sai Pavan
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